In this paper, the cab behind engine vehicles are taken as the research object, and the entire aerodynamic performance optimization is carried out. The optimization is composed of two steps, the initial shape optimization of the molding surface in the early modeling stage and the aerodynamic optimization in the later vehicle stage. The optimization process is based on Hyperstudy software to realize the shape parameterization, and CFD software simulation is used to evaluate the aerodynamic performance. An automatic process was built to realize the aerodynamic shape optimization of cab behind engine vehicles with these two kinds of software. Eight design variables that need to be considered (i.e. sunshield rotation, hood deformation, container deformation, fairing optimization, front wheel baffle optimization, side deflector optimization, side skirt at the container, and rear guide device of the container) were determined for aerodynamic optimization design. Finally, the drag coefficient of the vehicle was reduced from 0.432 to 0.387, compared with that of the vehicle base model reduced 45 counts by 10.4%.