Titanium alloy is an important class of aerospace material due to its high specific strength, excellent anti-corrosion and anti-oxidation. In this paper, a three-dimensional thermo-mechanical coupled simulation was carried out to predict the formation characteristics of TC4 titanium alloy self-locking nut during the upset forging process. The stability of the upset forging was analyzed, and the influences of initial temperature and deformation velocity on the formation quality were investigated. The results show that if length-diameter ratio of the sample less than 3.27, the upset forging formation tends to be stable, and here, the length-diameter ratio of 2.89 was selected. Additionally, the forming quality of TC4 self-locking nut improves with the increase of initial temperature and decreases with the increase of the velocity of the upper die. The analysis results can provide a theoretical guidance for the upset forging formation of TC4 titanium alloy nuts.