Metalloporphyrins　have　been　widely　used　as　biomimetic　catalysts　in　the　catalytic　oxidation　of　saturated　C-H　bonds　in　hydrocarbon,　and　their　efficient　catalytic　performance　has　become　the　focus　of　both　experimental　and　theoretical　researches.　Since　theoretical　simulation　is　not　limited　by　experimental　conditions　and　is　more　suitable　for　studying　the　complex　reaction　mechanisms,　it　has　attracted　extensive　attentions　in　the　field　of　catalytic　oxidation　of　saturated　C-H　bonds　by　metalloporphyrins.　In　this　paper,　the　advance　in　the　theoretical　simulation　of　saturated　C-H　bond　oxidation　of　hydrocarbons　catalyzed　by　metalloporphyrin　biomimetic　catalysts　in　recent　years　is　reviewed.　Several　commonly　used　theoretical　simulation　methods　and　their　applications　in　the　calculation　of　the　geometric　and　electronic　properties　of　metalloporphyrins　are　emphatically　introduced.　At　the　same　time,　the　theoretical　simulation　studies　on　the　mechanisms　of　activation　of　oxygen　and　catalytic　oxidation　of　saturated　C-H　bonds　of　hydrocarbons　by　metalloporphyrins　are　discussed　in　detail.　The　development　directions　of　theoretical　simulation　of　metalloporphyrins　biomimetic　catalysts　are　prospected,　which　mainly　include　the　organic　combination　of　various　simulation　methods　to　study　the　catalytic　mechanism　and　the　relationship　between　the　structure　of　metalloporphyrins　and　the　catalytic　selectivity.　©　2020,　Chemical　Industry　Press　Co.,　Ltd.　All　right　reserved.