The grating micro/nano structure and square column array micro/nano structure with different structures are constructed on the surface of 100 crystal surfaces by removing the unit cell. At the same time, the Molecular Dynamics (MD) numerical simulation method combined with the hydrophobic structure model is used to establish the structure model suitable for grating and square column array micro/nano structure. The relationship between the theoretical contact angle and the contact angle of the simulation measurement has been compared and analyzed. The experimental results are verified from the micro scale, and the effect of the two structural parameters on the surface hydrophobicity is obtained. The results show that under the premise of removing one cell, the contact angle of the micro and nano structure of the square column array is 131°， and the hydrophobicity of the square column array microstructures is stronger. On the other hand, under the condition of CassieBaxter model, the hydrophobicity increases with the increase of the spacing width of hydrophobic structure, and decreases with the increase of hydrophobic structure width.