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Recently, the shortage of fossil resources contributes to strict regulations of environmental protection. The research on the high efficiency and low emission of engines becomes an important direction all over the world. Technologies like high injection pressure, high levels of supercharging and higher levels of back pressure have come into application. Increasing the injection pressure and average cylinder pressure results in that parts of the spray can experience transcritical and supercritical regimes. In this paper, we established a surrogate fuel composed of n-Hexadecane, HMN and 1-Metylnaphthalene, to analyze the injection and atomization of diesel surrogate fuel with large eddy simulation (LES) in a cubic calculation region with high temperature and high pressure environment. The injection pressure was fixed to 150MPa, and the 900-K temperature and the 6-MPa pressure represented the ambient condition in constant volume vessel which is supercritical with respect to No.2 diesel.