In order to improve the ejector performance of proton exchange membrane fuel cell system, an ejector was designed based on the requirements of anode hydrogen cycle of fuel cell. By building a CFD simulation model, the influence of the key size parameters of the ejector on the performance of the ejector was analyzed by taking five key parameters of ejector as variables and combining with the actual conditions of hydrogen subsystem of fuel cell system, and the optimal size parameters of the ejector were acquired. Based on the results of simulation optimization, one reference sample was manufactured, and four comparative samples were produced for comparative testing. The results show that the mixing section diameter, the distance between the nozzle and the mixing section, and the mixing section length have the greatest influence on the performance of ejector, and there always exists an optimal value under different working conditions for the mixing section diameter and the distance between the nozzle and the mixing section. A large amount of nitrogen and water vapor in the secondary inlet hydrogen of ejector has a great influence on the metering ratio of the ejector. In contrast, the optimized ejector has the best ejector performance under different working conditions.