As a pivotal part of cathode air supply system, centrifugal air compressors play a central position in ensuring efficient operations of onboard fuel cells. To improve the overall performance of compressors, comprehensive performance tests were conducted and an integrated simulation model was developed by using computational fluid dynamics (CFD) methods. On this basis, the prediction performance of Linear-based Boosting models was investigated, and multi-objective optimization of impeller structural parameters was carried out through the Reference Vector Guided Evolutionary Algorithm (RVEA). Simulation results indicate that the impeller of the original compressor exhibits significant entropy increase, insufficient gas compression and serious energy dissipation, highlighting considerable room for design optimization. The eXtreme Gradient Boosting (XGBoost) model with 29 estimators has superior generalization ability and prediction performance, making it the preferred Boosting model for the compressor. Multi-objective optimizations have strong universality and rationality, resulting in a well-distributed and diversified final non-dominated solution set. The isentropic efficiency and pressure ratio of the Max_σ solution are improved by 18.7% and 70.1%, while those of the Max_ηc solution are enhanced by 23.0% and 48.9%, respectively. After optimization, the gas experiences reduced shock loss, diminished entropy increase and enhanced flow stability. These findings can provide data support, theoretical basis and directional guidance for performance improvement of centrifugal air compressors.