Super hydrophobic copper wafer was prepared by means of solution immersion and surface self-assembly methods. Different immersion conditions were explored for the best hydrophobic surface. Scanning electron microscopy (SEM), X-ray diffraction (XRD), energy dispersive spectrometer (EDS) and water contact angle measurements were used to investigate the morphologies, microstructures, chemical compositions and hydrophobicity of the produced films on copper substrates, respectively. Results show that the super hydrophobic surface is composed of micro structure of Cu7S4. The films present a high water contact angle larger than 150 degrees, a low sliding angle less than 3 degrees, good abrasion resistance and storage stability. The molecular dynamics simulation confirms that N-dodecyl mercaptan molecules link up with Cu7S4 admirably, compared with Cu, which contributes to the stable super hydrophobic surface.