The technology of increasing coal seam permeability by high-pressure water jet has significant advantages in preventing and controlling gas disasters in low-permeability coal seam. The structural parameters of a nozzle are the key to its jet performance. The majority of the current studies take strike velocity as the evaluation index, and the influence of the interaction between the nozzle’s structural parameters on its jet performance is not fully considered. In practice, strike velocity and strike area will affect gas release in the process of coal breaking and punching. To further optimize the structural parameters of coal breaking and punching nozzle, and improve water jet performance, some crucial parameters such as the contraction angle, outlet divergence angle, and length-to-diameter ratio are selected. Meanwhile, the maximum X-axis velocity and effective Y-axis extension distance are used as evaluation indexes. The effect of each key factor on the water jet performance is analyzed by numerical simulation using the single factor method. The significance and importance effect of each factor and their interaction on the water jet performance are quantitatively analyzed using the orthogonal experiment method. Moreover, three optimal combinations are selected for experimental verification. Results show that with an increase in contraction angle, outlet divergence angle, and length-to-diameter ratio, the maximum X-axis velocity increases initially and decreases thereafter. The Y-direction expansion distance of the jet will be improved significantly with an increase in the outlet divergence angle. Through field experiments, the jet performance of the improved nozzle 3 is the best. After optimization, the coal breaking and punching diameter of the nozzle is increased by 118%, and the punching depth is increased by 17.46%.