Titania is a new advanced metal oxide with favorable thermal and chemical stability，and is widely used in many fields such as photocatalyst，photoelectrical material，catalyst support，filler in composites.However，there are many difficulties in the applications of titania，while experiments could not explain the molecular interaction mechanism of these difficulties.Molecular simulation may give researchers an insight into the influence of micro-structure on apparent properties.This paper presents a brief review of the computer simulation investigation of the relationship between micro-structure and properties of titania，including wettability，catalysis reactivity and effect of confinement.