The District was formed in 1970 as a Provincially Administered Tribal Area, It had previously been a tribal area known as the Malakand Protected Area, part of the Malakand Agency. From 1970 the district became part of Malakand Division.
Malakand District lies in a strategically important position as it acts as a gateway to Bajaur, Lower Dir, Swat and Bunair. It is surrounded by mountains that were overgrown with different kinds of trees in the past, though they have a barren look today. The Malakand Pass which connects Mardan to Swat and Dir is located near Dargai, a site where the local Pushtun tribes fought two fierce battles with the Imperial British Army in 1895 and 1897.
The Swat River flows through the district down towards Charsadda District where it falls into the Kabul River. Malakand District is bounded in the north by Lower Dir District, in the east by Swat District, in the south east and south west by Mardan and Charsadda districts respectively and in the west by Mohmand and Bajaur agencies. The area of Malakand protected area is 952 km2.