This research focused on a three-centered cylindrical roof of coal bunker. Kriging surrogate model was adopted to optimize the aerodynamic shape of the roof structure. First of all,the flow characteristics of a three-centered cylindrical roof were numerically simulated by using standard k-ε,RNG k-ε and SST k-ω turbulence models, and compared with the wind tunnel data. Secondly, radius-to-span ratio (R/S) and central angle (θ) of middle arc of the three-center cylindrical roof were optimized with the minimum peak negative pressure on roof surface and the minimum absolute value of vertical displacement as the optimization objectives. The results show that when R/S=1.26 and θ=45.8°,the peak negative pressure on the roof surface is lowest. When R/S=0.56 and θ=14.1°,the absolute value of vertical displacement of the roof under mean wind loads reaches the minimum value.