Self-piercing riveting (SPR) has become a highly promising new method for connecting dissimilar materials in multi-material vehicle bodies, while the joint’s forming quality which largely affects its connection performance lacks sufficient research. This study conducted a detailed numerical investigation on the forming quality of carbon-fiber-reinforced polymer (CFRP)/aluminum alloy (Al) SPR joint and proposed a novel multi-objective optimization strategy. First, the finite element (FE) model of CFRP/Al SPR joint forming was established and then verified to monitor the forming process. Second, based on FE numerical simulation, the action laws of rivet length and die structural parameters (die depth, die gap, and die radius) on the joint’s forming quality indicators (bottom thickness and interlock value) were systematically studied to reveal the joint’s forming characteristics. Finally, taking the rivet length and die structural parameters as design variables and the above forming quality indicators as optimization objectives, a hybrid Taguchi–Technique for Order Preference by Similarity to Ideal Solution (TOPSIS) method was proposed to conduct the multi-objective optimization of the joint’s forming quality. According to the outcomes, the bottom thickness and interlock value of the joint were respectively increased by 10.18% and 34.17% compared with the baseline design, achieving a good multi-objective optimization of the joint’s forming quality, which provides an effective new method for efficiently predicting and improving the forming quality of the CFRP/Al SPR joint.